MMsINC Database Search


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MMsINC code: MMs01222164

Type: Ionized
Formula: C₁₅H₁₀NO₂S-

SMILES:

s1c2c(nc1-c1ccccc1)cc(cc2)CC(=O)[O-]

InChI:

InChI=1/C15H11NO2S/c17-14(18)9-10-6-7-13-12(8-10)16-15(19-13)11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1892 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -5.04697	SlogP: 2.25567	Reactive groups: 0

Topological Properties
Globularity: 0.0171185	Sterimol/B1: 2.68243	Sterimol/B2: 3.11134	Sterimol/B3: 3.55939
Sterimol/B4: 5.19923	Sterimol/L: 15.7695

Surface and Volume Properties
Accessible surface: 481.272	Positive charged surface: 225.623	Negative charged surface: 255.649	Volume: 243.5
Hydrophobic surface: 369.026	Hydrophilic surface: 112.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01222163
ENAMINE-ZINC00038228